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ID: ALA3214617
Max Phase: Preclinical
Molecular Formula: C17H16N4O2
Molecular Weight: 308.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccc1)NCC(=O)N/N=C\c1cccnc1
Standard InChI: InChI=1S/C17H16N4O2/c22-16(9-8-14-5-2-1-3-6-14)19-13-17(23)21-20-12-15-7-4-10-18-11-15/h1-12H,13H2,(H,19,22)(H,21,23)/b9-8+,20-12-
Standard InChI Key: FRRRPZAYAGHFPX-DERKEVEESA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 308.34 | Molecular Weight (Monoisotopic): 308.1273 | AlogP: 1.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 4.38 | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):